(3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one

C23H20ClNO3S — CID 1258886

IUPAC(3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)s1
InChIInChI=1S/C23H20ClNO3S/c1-15-7-10-21(29-15)20(26)14-23(28)18-13-17(24)8-9-19(18)25(22(23)27)12-11-16-5-3-2-4-6-16/h2-10,13,28H,11-12,14H2,1H3/t23-/m0/s1
InChIKeyJNGQUESEQLYVNH-QHCPKHFHSA-N
MW425.94 g/mol
LogP4.76
Rot. Bonds6

About (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one

(3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one (PubChem CID 1258886) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
PubChem CID1258886
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Name(3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
SMILESCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)s1
InChIInChI=1S/C23H20ClNO3S/c1-15-7-10-21(29-15)20(26)14-23(28)18-13-17(24)8-9-19(18)25(22(23)27)12-11-16-5-3-2-4-6-16/h2-10,13,28H,11-12,14H2,1H3/t23-/m0/s1
InChIKeyJNGQUESEQLYVNH-QHCPKHFHSA-N
XLogP4.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 2983677
(3R)-5-chloro-3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 40875594
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3797721
(3R)-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40875569
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2950917
(3R)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1257557
(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 98168710
5-chloro-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)-1-(2-phenylethyl)indol-2-one
CID 2950908
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994
(3R)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]indol-2-one
CID 40874961
5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 5235892

Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The IUPAC name of (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one (CID 1258886) is (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one is Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)s1.
What is the InChIKey of (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The InChIKey is JNGQUESEQLYVNH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-15-7-10-21(29-15)20(26)14-23(28)18-13-17(24)8-9-19(18)25(22(23)27)12-11-16-5-3-2-4-6-16/h2-10,13,28H,11-12,14H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
(3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one has a molecular weight of 425.94 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 1258886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).